SMILES : O=C(OC(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C)C
CHEM : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate,
3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.
CAS NUM: 000077-54-3
MOL FOR: C17 H28 O2
MOL WT : 264.41
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 300.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000515 (Modified Grain method)
Subcooled liquid VP: 0.00194 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5502
log Kow used: 5.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.46676 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.94E-004 atm-m3/mole
Group Method: 5.73E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.256E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.33 (KowWin est)
Log Kaw used: -1.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2441
Biowin2 (Non-Linear Model) : 0.1375
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1187 (months )
Biowin4 (Primary Survey Model) : 3.2349 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6101
Biowin6 (MITI Non-Linear Model): 0.3605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8743
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.259 Pa (0.00194 mm Hg)
Log Koa (Koawin est ): 6.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-005
Octanol/air (Koa) model: 1.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000419
Mackay model : 0.000927
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9180 E-12 cm3/molecule-sec
Half-Life = 0.897 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.770 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8964
Log Koc: 3.953
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.405 (BCF = 2541)
log Kow used: 5.33 (estimated)
Volatilization from Water:
Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.67 hours (1.236 days)
Half-Life from Model Lake : 335.7 hours (13.99 days)
Removal In Wastewater Treatment:
Total removal: 85.80 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.80 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.381 21.5 1000
Water 5.94 1.44e+003 1000
Soil 57.3 2.88e+003 1000
Sediment 36.4 1.3e+004 0
Persistence Time: 2.42e+003 hr